3-[2-(2-chlorophenyl)ethynyl]-1H-indole

C16H10ClN — CID 135058681

IUPAC3-[2-(2-chlorophenyl)ethynyl]-1H-indole
SMILESClc1ccccc1C#Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H10ClN/c17-15-7-3-1-5-12(15)9-10-13-11-18-16-8-4-2-6-14(13)16/h1-8,11,18H
InChIKeyGPPWYRFNSUGIBP-UHFFFAOYSA-N
MW251.72 g/mol
LogP4.22
Rot. Bonds

About 3-[2-(2-chlorophenyl)ethynyl]-1H-indole

3-[2-(2-chlorophenyl)ethynyl]-1H-indole (PubChem CID 135058681) has the molecular formula C16H10ClN and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethynyl]-1H-indole.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethynyl]-1H-indole
PubChem CID135058681
Molecular FormulaC16H10ClN
Molecular Weight251.72 g/mol
Exact Mass251.05
IUPAC Name3-[2-(2-chlorophenyl)ethynyl]-1H-indole
SMILESClc1ccccc1C#Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H10ClN/c17-15-7-3-1-5-12(15)9-10-13-11-18-16-8-4-2-6-14(13)16/h1-8,11,18H
InChIKeyGPPWYRFNSUGIBP-UHFFFAOYSA-N
XLogP4.22
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-(2-chlorophenyl)ethynyl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethynyl]-1H-indole?
The IUPAC name of 3-[2-(2-chlorophenyl)ethynyl]-1H-indole (CID 135058681) is 3-[2-(2-chlorophenyl)ethynyl]-1H-indole.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethynyl]-1H-indole?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethynyl]-1H-indole is Clc1ccccc1C#Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethynyl]-1H-indole?
The InChIKey is GPPWYRFNSUGIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN/c17-15-7-3-1-5-12(15)9-10-13-11-18-16-8-4-2-6-14(13)16/h1-8,11,18H.
What are the key properties of 3-[2-(2-chlorophenyl)ethynyl]-1H-indole?
3-[2-(2-chlorophenyl)ethynyl]-1H-indole has a molecular weight of 251.72 g/mol, XLogP of 4.22, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethynyl]-1H-indole is sourced from PubChem (CID 135058681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).